2-methyl-4-(4-{[4-(thian-4-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 839714
• 分子式: C21H34N2OS
• 平均质量: 362.57246
• 单一同位素质量: 362.23918472
• SMILES: N1(C2CCSCC2)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCN(CC1)C1CCSCC1)(O)C
• InChI: InChI=1S/C21H34N2OS/c1-21(2,24)10-7-18-3-5-19(6-4-18)17-22-11-13-23(14-12-22)20-8-15-25-16-9-20/h3-6,20,24H,7-17H2,1-2H3
• InChIKey: RWTIZFRHFCDOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[4-(thian-4-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[4-(thian-4-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(tetrahydro-2H-thiopyran-4-yl)-1-piperazinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.062488478
• LogD (pH = 7.4): 1.6450564
• Log P: 3.2774541
• 摩尔折射率: 110.3328 cm^3
• 极化性: 43.176365 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.86
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6